LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 1 by 1 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.001 seconds

pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111

variable toteng equal "etotal"
fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis

thermo_style custom step temp press etotal f_2[*]

thermo 100
run 10000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
   Step          Temp          Press          TotEng         f_2[1]         f_2[2]         f_2[3]         f_2[4]         f_2[5]    
         0   1000          -107410.22     -2884.9159      0              0              0              0              0            
       100   512.04214     -124.66263     -2928.6        -2927.1688      1.6797138      2.8214386      2.5218138      6.164012     
       200   479.34328     -136.26635     -2931.3905     -2928.6374      1.9791406      3.9169976      1.3377745      3.2426285    
       300   480.05298      128.92946     -2933.9233     -2929.9825      2.5401119      6.4521682      0.66415393     0.77130236   
       400   471.83641     -29.253334     -2936.8631     -2931.346       3.2640831      10.654239      0.29075579    -0.26904542   
       500   456.96309     -274.69336     -2939.9081     -2932.7721      4.1077082      16.873267      0.094954709   -0.72240572   
       600   450.32413      14.606227     -2942.973      -2934.2328      4.9928765      24.928816      0.0090731063  -0.93757177   
       700   431.71192     -45.641261     -2946.006      -2935.7111      5.8871117      34.658084     -0.024573652   -1.0540107    
       800   436.4217       589.91981     -2948.8885     -2937.1871      6.762411       45.730202     -0.028553126   -1.1275153    
       900   407.84688     -3728.1499     -2951.6643     -2938.652       7.6129868      57.957569     -0.020186137   -1.172618     
      1000   401.69178      6695.3653     -2954.2959     -2940.0921      8.423174       70.949861     -0.0018224075  -1.2051609    
      1100   370.87469     -2294.843      -2956.9413     -2942.9469      8.384346       70.297257      0.016964628   -1.2643199    
      1200   375.15562      704.6568      -2959.3841     -2945.7589      8.3201293      69.224551      0.070500644   -1.2400262    
      1300   371.09077     -493.04016     -2961.6803     -2948.5516      8.1425118      66.300499      0.11183042    -1.2099873    
      1400   365.88512      490.98174     -2963.8365     -2951.2897      7.8673969      61.895934      0.13639588    -1.198071     
      1500   358.42655     -218.94911     -2965.8652     -2953.9337      7.5491659      56.989906      0.15564307    -1.1896984    
      1600   329.08402      56.411923     -2967.7662     -2956.467       7.2016413      51.863637      0.17198437    -1.186472     
      1700   317.74207      1192.918      -2969.557      -2958.8765      6.8379658      46.757776      0.19041811    -1.1812241    
      1800   331.98966     -2205.7213     -2971.1465     -2961.1601      6.4614065      41.749774      0.20925197    -1.1714131    
      1900   330.96814      1401.3066     -2972.6923     -2963.3191      6.0867317      37.048302      0.22552163    -1.1523125    
      2000   315.41816     -909.41909     -2974.0785     -2965.3567      5.7020261      32.513101      0.2328316     -1.1454375    
      2100   320.4269       1226.2006     -2975.3676     -2967.2609      5.3260556      28.366869      0.24130517    -1.1432352    
      2200   302.88235     -1238.8052     -2976.5099     -2969.0355      4.9584282      24.58601       0.25200271    -1.141699     
      2300   300.4349       2667.202      -2977.5329     -2970.6815      4.5986371      21.147463      0.26764984    -1.1380521    
      2400   292.94691     -5532.1854     -2978.3724     -2972.201       4.2403749      17.980779      0.28797864    -1.1357902    
      2500   286.12064      4647.3841     -2979.2217     -2973.5946      3.8875889      15.113348      0.31556585    -1.1249025    
      2600   290.74305     -1950.526      -2979.9142     -2974.8686      3.5422986      12.547879      0.34719546    -1.0987558    
      2700   281.51347      937.60472     -2980.4808     -2976.0235      3.1955646      10.211633      0.38268676    -1.0664838    
      2800   279.71836     -801.62498     -2980.8899     -2977.0588      2.844105       8.0889331      0.41930147    -1.0460672    
      2900   277.41241      609.21495     -2981.1721     -2977.9673      2.4956133      6.2280855      0.47337432    -1.0140054    
      3000   281.31161     -760.27203     -2981.3003     -2978.7489      2.1466012      4.6078967      0.55325134    -0.95161956   
      3100   284.72904      315.53038     -2981.297      -2979.4023      1.7929581      3.2146986      0.66481771    -0.84726207   
      3200   278.39445      516.25074     -2981.1224     -2979.9226      1.4369984      2.0649644      0.82583409    -0.63830994   
      3300   294.46998     -655.06212     -2980.8266     -2980.3134      1.0905211      1.1892364      1.0357766     -0.22841943   
      3400   290.04647      788.30424     -2980.3963     -2980.5732      0.77030961     0.59337689     1.1867647      0.34447355   
      3500   283.218       -844.33188     -2979.8504     -2980.6995      0.54590076     0.29800764     0.78163948    -0.42619888   
      3600   288.76031      1339.2734     -2979.2382     -2980.6921      0.56032295     0.31396181     0.83603869    -0.30853278   
      3700   289.44519     -3015.7161     -2978.5394     -2980.5581      0.77708069     0.60385439     1.0796997     -0.022962365  
      3800   309.04206      5579.3265     -2977.8282     -2980.3052      1.0531468      1.1091181      0.890018      -0.56034495   
      3900   309.34588     -4255.5213     -2977.1281     -2979.9487      1.3153981      1.7302721      0.65242676    -0.95498589   
      4000   305.79444      2358.1383     -2976.5251     -2979.5068      1.5325477      2.3487025      0.44420123    -1.1839975    
      4100   309.12957     -1401.6484     -2975.9173     -2978.9985      1.6923829      2.86416        0.26850538    -1.3006942    
      4200   309.41928      1180.4111     -2975.3857     -2978.4446      1.7941259      3.2188877      0.11443933    -1.3365167    
      4300   299.88949     -1549.6591     -2974.927      -2977.8616      1.8268192      3.3372683     -0.018659059   -1.3293426    
      4400   319.09918      1937.7006     -2974.5598     -2977.273       1.7942266      3.219249      -0.13743367    -1.2958767    
      4500   326.48719     -1489.2073     -2974.311      -2976.7017      1.7042328      2.9044096     -0.25309558    -1.2385503    
      4600   310.93392      37.586899     -2974.1959     -2976.1697      1.5590672      2.4306905     -0.3757949     -1.1641151    
      4700   314.28994      317.12347     -2974.1763     -2975.6978      1.3661244      1.8662958     -0.51792367    -1.0609001    
      4800   309.88756     -698.72705     -2974.2892     -2975.3021      1.1422822      1.3048085     -0.69587053    -0.87319738   
      4900   309.53444      962.42921     -2974.5261     -2974.9944      0.89961859     0.80931361    -0.91892105    -0.49661907   
      5000   316.06666     -1869.3275     -2974.8492     -2974.7804      0.65817496     0.43319428    -1.0974595      0.048447651  
      5100   304.82485      4042.6797     -2975.2715     -2974.6661      0.47073268     0.22158926    -0.82059377    -0.31531887   
      5200   307.75342     -5058.4814     -2975.7195     -2974.6547      0.44733518     0.20010876    -0.68956594    -0.65171579   
      5300   298.83511      3096.4566     -2976.3329     -2974.7467      0.60599527     0.36723026    -1.0652601      0.032591262  
      5400   296.85413     -1929.1654     -2976.8797     -2974.9367      0.82832935     0.68612952    -0.91576774    -0.50322222   
      5500   295.88343      1449.3005     -2977.4488     -2975.215       1.044317       1.090598      -0.67574925    -0.92510515   
      5600   305.59328     -1504.0321     -2977.9573     -2975.5653      1.2243609      1.4990595     -0.46160433    -1.1708115    
      5700   293.40683      2579.0134     -2978.4364     -2975.97        1.3577316      1.843435      -0.27746111    -1.2993802    
      5800   297.93644     -2742.705      -2978.8276     -2976.411       1.4332742      2.054275      -0.11245859    -1.3584974    
      5900   290.39408      1189.4042     -2979.2224     -2976.8733      1.4576633      2.1247823      0.030209056   -1.3466833    
      6000   293.73148     -232.54292     -2979.503      -2977.3408      1.4300816      2.0451335      0.15663025    -1.2965878    
      6100   292.04933     -168.30971     -2979.6898     -2977.7936      1.3523929      1.8289665      0.28027258    -1.2214523    
      6200   299.23747      839.17828     -2979.7883     -2978.2154      1.2284868      1.5091798      0.40149929    -1.1382373    
      6300   294.92201     -1597.9426     -2979.7975     -2978.589       1.072002       1.1491883      0.53769821    -1.0262094    
      6400   291.7185       3411.2916     -2979.6978     -2978.9013      0.89165749     0.79505308     0.70748196    -0.83601078   
      6500   285.34227     -4280.7968     -2979.4874     -2979.1407      0.69727552     0.48619315     0.91500724    -0.4890805    
      6600   295.53838      2138.7496     -2979.2799     -2979.3084      0.50938648     0.25947459     1.0827149     -0.0043801382 
      6700   288.54718     -1818.7662     -2978.9379     -2979.3979      0.3658125      0.13381879     0.85573626    -0.20104653   
      6800   290.41342      2175.3559     -2978.543      -2979.4085      0.34439248     0.11860618     0.70989241    -0.55138716   
      6900   296.34456     -4782.08       -2978.0362     -2979.3362      0.47081063     0.22166265     1.1051059      0.16381282   
      7000   303.74314      5905.219      -2977.577      -2979.182       0.65635739     0.43080502     0.97456755    -0.34269231   
      7100   303.90284     -3291.7627     -2977.1308     -2978.9595      0.83412944     0.69577192     0.71973637    -0.85687335   
      7200   296.13966      2209.574      -2976.7001     -2978.6767      0.98885368     0.97783159     0.50554418    -1.124705     
      7300   295.79694     -1609.1898     -2976.2816     -2978.3446      1.1093729      1.2307082      0.32952142    -1.2657581    
      7400   306.53289      988.50902     -2975.8992     -2977.977       1.1910167      1.4185209      0.17936365    -1.331845     
      7500   303.89992     -631.22838     -2975.5597     -2977.5901      1.2352698      1.5258915      0.033110856   -1.3362459    
      7600   303.83684     -348.48744     -2975.3074     -2977.1915      1.2312686      1.5160224     -0.094817417   -1.3063491    
      7700   309.67313      1350.9414     -2975.1279     -2976.7984      1.1829266      1.3993154     -0.21343083    -1.2573517    
      7800   309.74314     -1182.8905     -2975.0174     -2976.4294      1.0913021      1.1909402     -0.3401118     -1.198459     
      7900   309.42429      999.08033     -2975.0089     -2976.0995      0.96393318     0.92916717    -0.48456322    -1.1149956    
      8000   315.51872     -1337.8894     -2975.0791     -2975.822       0.81535467     0.66480324    -0.67906685    -0.90499956   
      8100   314.80533      2392.3424     -2975.25       -2975.6019      0.64582022     0.41708376    -0.90521871    -0.5328796    
      8200   303.80236     -3224.5976     -2975.4744     -2975.4481      0.47449379     0.22514436    -1.0884377     -0.00018150871
      8300   295.0505       3296.6912     -2975.8196     -2975.3667      0.34164698     0.11672266    -0.83269043    -0.31809119   
      8400   302.4154      -3314.5096     -2976.1586     -2975.3606      0.32904826     0.10827276    -0.73500255    -0.57861735   
      8500   300.95491      2971.1291     -2976.5859     -2975.4288      0.44584452     0.19877734    -1.0760301      0.014924509  
      8600   301.68919     -2297.6673     -2976.9953     -2975.5682      0.60852433     0.37030186    -0.91802963    -0.5143582    
      8700   291.21002      1477.5703     -2977.4323     -2975.7733      0.76843347     0.59048999    -0.68059043    -0.92051715   
      8800   305.87126     -1085.459      -2977.8247     -2976.0327      0.90672273     0.82214612    -0.47413162    -1.1492716    
      8900   296.17567      777.95805     -2978.2081     -2976.3349      1.0129061      1.0259789     -0.29734681    -1.271416     
      9000   295.71917     -425.00708     -2978.5264     -2976.6672      1.0786137      1.1634075     -0.14055755    -1.3302079    
      9100   296.85578     -533.46289     -2978.8197     -2977.0152      1.1000855      1.2101882      0.0045950751  -1.3434868    
      9200   293.949        605.27065     -2979.0349     -2977.3702      1.0854405      1.1781811      0.123965      -1.3093197    
      9300   289.11704     -896.44753     -2979.1981     -2977.7166      1.0353526      1.071955       0.23898813    -1.2558296    
      9400   285.34521      1181.7542     -2979.2879     -2978.0404      0.95298596     0.90818224     0.36461645    -1.1736585    
      9500   296.17714     -2503.9848     -2979.2668     -2978.3301      0.8407037      0.70678272     0.50841734    -1.0540275    
      9600   296.43744      4912.6395     -2979.1829     -2978.5736      0.70352404     0.49494608     0.68312042    -0.86335848   
      9700   288.63317     -3935.8902     -2979.0381     -2978.7635      0.55322477     0.30605764     0.88509388    -0.54108379   
      9800   296.27133      1365.4106     -2978.8723     -2978.8969      0.40665162     0.16536554     1.0460992     -0.092552905  
      9900   299.37628     -1267.2668     -2978.5934     -2978.9673      0.29467695     0.086834506    0.80391757    -0.38307943   
     10000   296.60645      1950.1018     -2978.2725     -2978.9739      0.28169006     0.079349287    0.70171659    -0.62026504   
Loop time of 47.4814 on 1 procs for 10000 steps with 864 atoms

Performance: 36.393 ns/day, 0.659 hours/ns, 210.609 timesteps/s, 181.966 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.299     | 46.299     | 46.299     |   0.0 | 97.51
Neigh   | 0.010908   | 0.010908   | 0.010908   |   0.0 |  0.02
Comm    | 0.29643    | 0.29643    | 0.29643    |   0.0 |  0.62
Output  | 0.0090682  | 0.0090682  | 0.0090682  |   0.0 |  0.02
Modify  | 0.7406     | 0.7406     | 0.7406     |   0.0 |  1.56
Other   |            | 0.1254     |            |       |  0.26

Nlocal:            864 ave         864 max         864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3767 ave        3767 max        3767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          96746 ave       96746 max       96746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96746
Ave neighs/atom = 111.97454
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:47
